methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate

C9H8O4 — CID 12754796

IUPACmethyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C9H8O4/c1-5-3-8(11)6(4-7(5)10)9(12)13-2/h3-4H,1-2H3
InChIKeyASWGNVFZVHOQFJ-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.18
Rot. Bonds1

About methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate

methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 12754796) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID12754796
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Namemethyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C9H8O4/c1-5-3-8(11)6(4-7(5)10)9(12)13-2/h3-4H,1-2H3
InChIKeyASWGNVFZVHOQFJ-UHFFFAOYSA-N
XLogP0.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 12754796) is methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=CC(=O)C(C)=CC1=O.
What is the InChIKey of methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is ASWGNVFZVHOQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-5-3-8(11)6(4-7(5)10)9(12)13-2/h3-4H,1-2H3.
What are the key properties of methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 180.16 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 12754796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).